[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate

C35H34ClF7N8O3 — CID 159387917

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 159387917) has the molecular formula C35H34ClF7N8O3 and a molecular weight of 783.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 159387917
• Molecular Formula: C35H34ClF7N8O3
• Molecular Weight: 783.15 g/mol
• Exact Mass: 782.23
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@@H]2C[C@H]2C(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C35H34ClF7N8O3/c1-33(2,3)16-34(22-7-4-18(5-8-22)21-13-46-49(14-21)31(39)40)30(53)50(32(44)48-34)26(15-54-27(52)12-20-10-23(20)35(41,42)43)19-6-9-24(36)25(11-19)51-29(28(37)38)45-17-47-51/h4-9,11,13-14,17,20,23,26,28,31H,10,12,15-16H2,1-3H3,(H2,44,48)/t20-,23+,26+,34+/m0/s1
• InChIKey: OSJJHTNERPOKAY-MYEDJSNXSA-N
• XLogP: 7.78
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.15
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate (CID 159387917) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@@H]2C[C@H]2C(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is OSJJHTNERPOKAY-MYEDJSNXSA-N. The full InChI is InChI=1S/C35H34ClF7N8O3/c1-33(2,3)16-34(22-7-4-18(5-8-22)21-13-46-49(14-21)31(39)40)30(53)50(32(44)48-34)26(15-54-27(52)12-20-10-23(20)35(41,42)43)19-6-9-24(36)25(11-19)51-29(28(37)38)45-17-47-51/h4-9,11,13-14,17,20,23,26,28,31H,10,12,15-16H2,1-3H3,(H2,44,48)/t20-,23+,26+,34+/m0/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 783.15 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 159387917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).